3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid

C16H16N2O3S — CID 136923072

IUPAC3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc3c(c(=O)[nH]2)CCCC3)c1
InChIInChI=1S/C16H16N2O3S/c19-14-12-6-1-2-7-13(12)17-16(18-14)22-9-10-4-3-5-11(8-10)15(20)21/h3-5,8H,1-2,6-7,9H2,(H,20,21)(H,17,18,19)
InChIKeyWFEGIEGTNQKNEL-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.64
Rot. Bonds4

About 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid

3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 136923072) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID136923072
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc3c(c(=O)[nH]2)CCCC3)c1
InChIInChI=1S/C16H16N2O3S/c19-14-12-6-1-2-7-13(12)17-16(18-14)22-9-10-4-3-5-11(8-10)15(20)21/h3-5,8H,1-2,6-7,9H2,(H,20,21)(H,17,18,19)
InChIKeyWFEGIEGTNQKNEL-UHFFFAOYSA-N
XLogP2.64
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
3-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 172994488
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135546853
2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
CID 136923342
2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137316890

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid (CID 136923072) is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nc3c(c(=O)[nH]2)CCCC3)c1.
What is the InChIKey of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is WFEGIEGTNQKNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-14-12-6-1-2-7-13(12)17-16(18-14)22-9-10-4-3-5-11(8-10)15(20)21/h3-5,8H,1-2,6-7,9H2,(H,20,21)(H,17,18,19).
What are the key properties of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid?
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136923072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).